DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene

DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene

In this investigation, the potential use of native β-cyclodextrin (β-CD) and hydroxypropyl-β-cyclodextrin (HP-β-CD) as encapsulating agents for trichloroethylene (TCE) was assessed. Various quantum chemical parameters, including HOMO, LUMO, and HOMO–LUMO gap, were calculated. The docking process was...

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Bibliographic Details
Main Authors: Ahlem Benmerabet, Abdelaziz Bouhadiba, Youghourta Belhocine, Seyfeddine Rahali, Najoua Sbei, Mahamadou Seydou, Ihsene Boucheriha, Imane Omeiri, Ibtissem Meriem Assaba
Format: Article
Language:English
Published: MDPI AG 2023-12-01
Series:Atoms
Subjects:
β-cyclodextrin
hydroxypropyl-β-cyclodextrin
trichloroethylene
non-covalent interactions
density functional theory
Monte Carlo simulations
Online Access:https://www.mdpi.com/2218-2004/11/12/153

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